REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g8w_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNIRLLNQND LDSYIELXKF GHHNYEWDRY YLENVSIDRL KTILSNHTDY DATA SEQUENCE WNIFGAFEDD ELVATCTLKQ XNYVGKCHKA ILENNFVKNN DEIVNRELIN DATA SEQUENCE HIIQYAKEQN IETLXIAIAS NNISAKVFFS SIGFENLAFE KNASKIGNEY DATA SEQUENCE FDENWLIYST T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.566 175.510 0.093 0.000 1.280 2 N CA 0.000 53.102 53.050 0.088 0.000 0.885 2 N CB 0.000 38.532 38.487 0.074 0.000 1.341 3 N N 0.149 118.921 118.700 0.121 0.000 3.134 3 N HA 0.452 5.192 4.740 0.000 0.000 0.235 3 N C -2.247 173.352 175.510 0.147 0.000 1.092 3 N CA -0.341 52.769 53.050 0.100 0.000 1.038 3 N CB 0.867 39.382 38.487 0.048 0.000 1.684 3 N HN 0.441 nan 8.380 nan 0.000 0.551 4 I N 2.473 123.087 120.570 0.074 0.000 2.545 4 I HA 0.650 4.820 4.170 0.000 0.000 0.292 4 I C -0.314 175.784 176.117 -0.033 0.000 1.040 4 I CA -0.751 60.542 61.300 -0.012 0.000 1.068 4 I CB 1.922 39.767 38.000 -0.258 0.000 1.251 4 I HN 0.759 nan 8.210 nan 0.000 0.424 5 R N 4.956 125.491 120.500 0.058 0.000 2.712 5 R HA 0.498 4.838 4.340 0.000 0.000 0.272 5 R C -1.671 174.698 176.300 0.114 0.000 1.032 5 R CA -1.029 55.138 56.100 0.111 0.000 0.874 5 R CB 1.138 31.458 30.300 0.033 0.000 1.256 5 R HN 0.393 nan 8.270 nan 0.000 0.468 6 L N 1.724 122.954 121.223 0.012 0.000 2.559 6 L HA 0.039 4.379 4.340 0.000 0.000 0.282 6 L C -0.478 176.282 176.870 -0.183 0.000 1.232 6 L CA -0.015 54.647 54.840 -0.297 0.000 0.885 6 L CB 0.315 42.230 42.059 -0.241 0.000 1.131 6 L HN 0.442 nan 8.230 nan 0.000 0.498 7 L N 4.204 125.273 121.223 -0.257 0.000 2.334 7 L HA 0.294 4.634 4.340 0.000 0.000 0.277 7 L C 0.163 176.929 176.870 -0.174 0.000 1.075 7 L CA 0.039 54.788 54.840 -0.153 0.000 0.804 7 L CB 1.407 43.346 42.059 -0.199 0.000 1.174 7 L HN 0.700 nan 8.230 nan 0.000 0.438 8 N N 0.145 118.780 118.700 -0.109 0.000 2.815 8 N HA 0.311 5.051 4.740 0.000 0.000 0.315 8 N C 0.301 175.762 175.510 -0.083 0.000 1.320 8 N CA -0.743 52.245 53.050 -0.103 0.000 0.846 8 N CB 0.559 39.002 38.487 -0.074 0.000 1.344 8 N HN 0.484 nan 8.380 nan 0.000 0.593 9 Q N -0.454 119.306 119.800 -0.065 0.000 2.152 9 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 9 Q C 0.602 176.587 176.000 -0.026 0.000 0.985 9 Q CA 1.359 57.134 55.803 -0.046 0.000 0.863 9 Q CB -0.608 28.112 28.738 -0.030 0.000 0.904 9 Q HN 0.582 nan 8.270 nan 0.000 0.422 10 N N 1.310 119.997 118.700 -0.022 0.000 2.430 10 N HA -0.108 4.632 4.740 0.000 0.000 0.186 10 N C 0.619 176.137 175.510 0.013 0.000 1.032 10 N CA 0.991 54.037 53.050 -0.007 0.000 0.893 10 N CB -0.078 38.403 38.487 -0.011 0.000 0.957 10 N HN 0.331 nan 8.380 nan 0.000 0.442 11 D N 0.329 120.738 120.400 0.016 0.000 2.325 11 D HA 0.008 4.648 4.640 0.000 0.000 0.225 11 D C 1.769 178.110 176.300 0.068 0.000 1.096 11 D CA -0.200 53.837 54.000 0.062 0.000 0.844 11 D CB 0.253 41.106 40.800 0.088 0.000 0.925 11 D HN 0.126 nan 8.370 nan 0.000 0.513 12 L N 1.204 122.454 121.223 0.045 0.000 2.046 12 L HA -0.153 4.187 4.340 0.000 0.000 0.208 12 L C 1.441 178.359 176.870 0.079 0.000 1.077 12 L CA 1.862 56.750 54.840 0.080 0.000 0.747 12 L CB -0.268 41.812 42.059 0.035 0.000 0.896 12 L HN -0.209 nan 8.230 nan 0.000 0.432 13 D N -0.850 119.569 120.400 0.032 0.000 2.092 13 D HA -0.180 4.460 4.640 0.000 0.000 0.193 13 D C 2.344 178.640 176.300 -0.007 0.000 0.994 13 D CA 1.680 55.678 54.000 -0.003 0.000 0.828 13 D CB -0.248 40.546 40.800 -0.009 0.000 0.963 13 D HN 0.304 nan 8.370 nan 0.000 0.450 14 S N -0.718 115.004 115.700 0.038 0.000 2.370 14 S HA -0.201 4.269 4.470 0.000 0.000 0.226 14 S C 1.817 176.442 174.600 0.041 0.000 1.033 14 S CA 0.843 59.065 58.200 0.037 0.000 1.011 14 S CB -0.347 62.908 63.200 0.092 0.000 0.852 14 S HN 0.362 nan 8.310 nan 0.000 0.457 15 Y N 1.612 121.872 120.300 -0.067 0.000 2.263 15 Y HA 0.098 4.648 4.550 0.000 0.000 0.292 15 Y C 1.770 177.597 175.900 -0.123 0.000 1.130 15 Y CA 0.598 58.655 58.100 -0.071 0.000 1.179 15 Y CB -0.406 38.034 38.460 -0.033 0.000 0.998 15 Y HN 0.188 nan 8.280 nan 0.000 0.532 16 I N -0.018 120.459 120.570 -0.154 0.000 2.252 16 I HA -0.255 3.915 4.170 0.000 0.000 0.245 16 I C 2.435 178.355 176.117 -0.328 0.000 1.102 16 I CA 1.490 62.615 61.300 -0.291 0.000 1.385 16 I CB -0.358 37.532 38.000 -0.183 0.000 1.064 16 I HN 0.226 nan 8.210 nan 0.000 0.414 17 E N 0.559 120.598 120.200 -0.267 0.000 2.085 17 E HA -0.198 4.152 4.350 0.000 0.000 0.194 17 E C 1.184 177.478 176.600 -0.511 0.000 0.994 17 E CA 0.690 56.863 56.400 -0.379 0.000 0.801 17 E CB -0.085 29.439 29.700 -0.293 0.000 0.743 17 E HN 0.174 nan 8.360 nan 0.000 0.453 21 F N 1.942 121.689 119.950 -0.338 0.000 2.269 21 F HA 0.009 4.536 4.527 0.000 0.000 0.301 21 F C 1.577 177.120 175.800 -0.429 0.000 1.082 21 F CA 1.995 59.704 58.000 -0.484 0.000 1.360 21 F CB -0.236 38.267 39.000 -0.829 0.000 1.041 21 F HN 0.316 nan 8.300 nan 0.000 0.512 22 G N -0.381 108.363 108.800 -0.095 0.000 2.246 22 G HA2 -0.341 3.619 3.960 0.000 0.000 0.273 22 G HA3 -0.341 3.619 3.960 0.000 0.000 0.273 22 G C 0.664 175.661 174.900 0.161 0.000 1.055 22 G CA 0.509 45.609 45.100 -0.001 0.000 0.851 22 G HN 0.584 nan 8.290 nan 0.000 0.500 23 H N -1.672 117.467 119.070 0.114 0.000 2.563 23 H HA 0.108 4.664 4.556 0.000 0.000 0.264 23 H C 1.336 176.725 175.328 0.102 0.000 0.957 23 H CA 0.031 56.123 56.048 0.075 0.000 1.173 23 H CB 0.411 30.194 29.762 0.035 0.000 1.420 23 H HN 0.676 nan 8.280 nan 0.000 0.551 24 H N 1.026 120.231 119.070 0.224 0.000 2.964 24 H HA -0.033 4.523 4.556 0.000 0.000 0.328 24 H C 0.830 176.239 175.328 0.135 0.000 1.030 24 H CA 0.289 56.472 56.048 0.226 0.000 1.445 24 H CB 0.454 30.421 29.762 0.342 0.000 1.449 24 H HN 0.278 nan 8.280 nan 0.000 0.581 25 N N 2.942 121.606 118.700 -0.060 0.000 2.381 25 N HA -0.142 4.598 4.740 0.000 0.000 0.182 25 N C -0.119 175.206 175.510 -0.309 0.000 1.025 25 N CA 0.565 53.516 53.050 -0.164 0.000 0.888 25 N CB 0.250 38.586 38.487 -0.252 0.000 0.965 25 N HN 0.621 nan 8.380 nan 0.000 0.438 26 Y N 0.258 120.772 120.300 0.356 0.000 2.681 26 Y HA 0.241 4.791 4.550 0.000 0.000 0.267 26 Y C -0.127 175.972 175.900 0.332 0.000 1.166 26 Y CA -0.322 57.971 58.100 0.323 0.000 1.209 26 Y CB 0.051 38.659 38.460 0.246 0.000 1.161 26 Y HN -0.069 nan 8.280 nan 0.000 0.534 27 E N -1.680 118.737 120.200 0.362 0.000 3.170 27 E HA -0.355 3.995 4.350 0.000 0.000 0.284 27 E C 1.130 177.738 176.600 0.014 0.000 0.967 27 E CA 0.795 57.238 56.400 0.072 0.000 0.919 27 E CB -1.428 28.160 29.700 -0.187 0.000 1.469 27 E HN 0.847 nan 8.360 nan 0.000 0.444 28 W N 1.876 123.027 121.300 -0.249 0.000 2.364 28 W HA -0.207 4.453 4.660 0.000 0.000 0.281 28 W C 1.433 177.950 176.519 -0.003 0.000 1.219 28 W CA 2.023 59.225 57.345 -0.238 0.000 1.220 28 W CB 0.057 29.085 29.460 -0.720 0.000 1.127 28 W HN 0.285 nan 8.180 nan 0.000 0.556 29 D N -0.030 120.342 120.400 -0.046 0.000 2.178 29 D HA -0.248 4.392 4.640 0.000 0.000 0.202 29 D C 2.111 178.202 176.300 -0.349 0.000 0.974 29 D CA 1.246 55.078 54.000 -0.280 0.000 0.841 29 D CB -1.048 39.552 40.800 -0.333 0.000 0.953 29 D HN 0.216 nan 8.370 nan 0.000 0.478 30 R N -0.913 119.409 120.500 -0.298 0.000 2.075 30 R HA -0.106 4.234 4.340 0.000 0.000 0.226 30 R C 1.957 178.078 176.300 -0.298 0.000 1.114 30 R CA 0.559 56.467 56.100 -0.319 0.000 0.972 30 R CB -0.280 29.814 30.300 -0.343 0.000 0.869 30 R HN 0.098 nan 8.270 nan 0.000 0.437 31 Y N -0.121 120.055 120.300 -0.206 0.000 2.053 31 Y HA -0.308 4.243 4.550 0.000 0.000 0.277 31 Y C 2.238 177.908 175.900 -0.382 0.000 1.159 31 Y CA 1.727 59.698 58.100 -0.215 0.000 1.125 31 Y CB -1.242 37.157 38.460 -0.103 0.000 0.969 31 Y HN 0.145 nan 8.280 nan 0.000 0.492 32 Y N -0.080 119.790 120.300 -0.717 0.000 2.114 32 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 32 Y C 2.516 178.176 175.900 -0.400 0.000 1.165 32 Y CA 1.581 59.229 58.100 -0.753 0.000 1.148 32 Y CB -0.834 37.023 38.460 -1.004 0.000 0.972 32 Y HN 0.144 nan 8.280 nan 0.000 0.504 33 L N -0.167 120.824 121.223 -0.387 0.000 2.046 33 L HA -0.218 4.122 4.340 0.000 0.000 0.208 33 L C 2.340 179.030 176.870 -0.300 0.000 1.077 33 L CA 1.810 56.423 54.840 -0.378 0.000 0.747 33 L CB -0.375 41.480 42.059 -0.340 0.000 0.896 33 L HN 0.254 nan 8.230 nan 0.000 0.432 34 E N -0.491 119.572 120.200 -0.227 0.000 2.153 34 E HA -0.215 4.136 4.350 0.000 0.000 0.194 34 E C 1.360 177.875 176.600 -0.143 0.000 0.988 34 E CA 1.542 57.852 56.400 -0.150 0.000 0.811 34 E CB 0.048 29.700 29.700 -0.080 0.000 0.746 34 E HN 0.541 nan 8.360 nan 0.000 0.466 35 N N -0.810 117.784 118.700 -0.177 0.000 2.250 35 N HA 0.045 4.786 4.740 0.000 0.000 0.190 35 N C -0.212 175.173 175.510 -0.208 0.000 1.116 35 N CA -0.114 52.851 53.050 -0.142 0.000 0.881 35 N CB 1.225 39.673 38.487 -0.065 0.000 1.006 35 N HN -0.111 nan 8.380 nan 0.000 0.491 36 V N 0.460 120.149 119.914 -0.375 0.000 3.036 36 V HA 0.467 4.587 4.120 0.000 0.000 0.308 36 V C -0.090 175.851 176.094 -0.255 0.000 1.070 36 V CA -0.486 61.566 62.300 -0.412 0.000 1.056 36 V CB 1.551 32.863 31.823 -0.852 0.000 1.084 36 V HN 0.291 nan 8.190 nan 0.000 0.471 37 S N 4.813 120.406 115.700 -0.178 0.000 2.501 37 S HA 0.448 4.918 4.470 0.000 0.000 0.301 37 S C 0.844 175.382 174.600 -0.104 0.000 1.096 37 S CA -0.658 57.473 58.200 -0.116 0.000 1.063 37 S CB 1.421 64.581 63.200 -0.067 0.000 1.042 37 S HN 0.663 nan 8.310 nan 0.000 0.494 38 I N 1.271 121.788 120.570 -0.088 0.000 2.394 38 I HA -0.145 4.025 4.170 0.000 0.000 0.251 38 I C 1.264 177.348 176.117 -0.055 0.000 1.136 38 I CA 1.316 62.574 61.300 -0.070 0.000 1.425 38 I CB -0.362 37.599 38.000 -0.064 0.000 1.079 38 I HN 0.751 nan 8.210 nan 0.000 0.425 39 D N 0.266 120.637 120.400 -0.049 0.000 2.123 39 D HA -0.251 4.389 4.640 0.000 0.000 0.196 39 D C 2.190 178.462 176.300 -0.047 0.000 0.992 39 D CA 1.191 55.167 54.000 -0.040 0.000 0.833 39 D CB -0.155 40.629 40.800 -0.026 0.000 0.954 39 D HN 0.257 nan 8.370 nan 0.000 0.455 40 R N 0.021 120.493 120.500 -0.047 0.000 2.062 40 R HA -0.053 4.287 4.340 0.000 0.000 0.226 40 R C 1.826 178.058 176.300 -0.114 0.000 1.125 40 R CA 0.613 56.678 56.100 -0.059 0.000 0.966 40 R CB -0.374 29.921 30.300 -0.008 0.000 0.861 40 R HN 0.004 nan 8.270 nan 0.000 0.433 41 L N 1.733 122.917 121.223 -0.065 0.000 2.021 41 L HA -0.217 4.123 4.340 0.000 0.000 0.215 41 L C 2.078 178.893 176.870 -0.092 0.000 1.074 41 L CA 1.941 56.762 54.840 -0.032 0.000 0.760 41 L CB -0.691 41.388 42.059 0.033 0.000 0.889 41 L HN 0.230 nan 8.230 nan 0.000 0.433 42 K N -1.773 118.581 120.400 -0.077 0.000 2.148 42 K HA -0.107 4.213 4.320 0.000 0.000 0.204 42 K C 1.970 178.506 176.600 -0.107 0.000 1.050 42 K CA 1.479 57.720 56.287 -0.077 0.000 0.942 42 K CB -0.204 32.265 32.500 -0.051 0.000 0.724 42 K HN 0.320 nan 8.250 nan 0.000 0.446 43 T N 1.476 115.951 114.554 -0.131 0.000 2.857 43 T HA -0.022 4.328 4.350 0.000 0.000 0.266 43 T C 1.835 176.364 174.700 -0.286 0.000 1.048 43 T CA 0.873 62.886 62.100 -0.145 0.000 1.139 43 T CB -0.067 68.740 68.868 -0.102 0.000 0.874 43 T HN 0.111 nan 8.240 nan 0.000 0.455 44 I N 0.786 121.071 120.570 -0.474 0.000 2.252 44 I HA -0.106 4.064 4.170 0.000 0.000 0.245 44 I C 2.026 177.885 176.117 -0.430 0.000 1.102 44 I CA 1.175 62.034 61.300 -0.736 0.000 1.385 44 I CB -0.307 37.156 38.000 -0.895 0.000 1.064 44 I HN 0.191 nan 8.210 nan 0.000 0.414 45 L N -0.210 120.839 121.223 -0.289 0.000 2.291 45 L HA -0.059 4.281 4.340 0.000 0.000 0.214 45 L C 1.534 178.307 176.870 -0.161 0.000 1.120 45 L CA 0.095 54.799 54.840 -0.226 0.000 0.799 45 L CB -0.432 41.521 42.059 -0.176 0.000 0.925 45 L HN 0.155 nan 8.230 nan 0.000 0.446 46 S N 0.515 116.146 115.700 -0.116 0.000 2.549 46 S HA -0.079 4.391 4.470 0.000 0.000 0.286 46 S C 1.275 175.852 174.600 -0.038 0.000 1.314 46 S CA -0.277 57.909 58.200 -0.024 0.000 1.062 46 S CB 0.544 63.781 63.200 0.062 0.000 0.865 46 S HN 0.314 nan 8.310 nan 0.000 0.498 47 N N 3.528 122.193 118.700 -0.059 0.000 2.139 47 N HA -0.252 4.488 4.740 0.000 0.000 0.199 47 N C 1.235 176.661 175.510 -0.140 0.000 1.003 47 N CA 2.397 55.359 53.050 -0.147 0.000 0.892 47 N CB -0.509 37.810 38.487 -0.280 0.000 1.039 47 N HN 0.822 nan 8.380 nan 0.000 0.461 48 H N -1.932 117.134 119.070 -0.007 0.000 2.556 48 H HA 0.070 4.626 4.556 0.000 0.000 0.268 48 H C 0.120 175.480 175.328 0.053 0.000 0.996 48 H CA 1.277 57.342 56.048 0.029 0.000 1.157 48 H CB -0.309 29.470 29.762 0.029 0.000 1.355 48 H HN 0.340 nan 8.280 nan 0.000 0.597 49 T N -1.200 113.402 114.554 0.080 0.000 3.241 49 T HA 0.132 4.482 4.350 0.000 0.000 0.387 49 T C 0.375 174.978 174.700 -0.162 0.000 1.451 49 T CA -0.860 61.214 62.100 -0.042 0.000 1.363 49 T CB 0.574 69.367 68.868 -0.125 0.000 1.074 49 T HN 0.169 nan 8.240 nan 0.000 0.598 50 D N 0.943 121.350 120.400 0.011 0.000 2.355 50 D HA -0.089 4.551 4.640 0.000 0.000 0.218 50 D C 1.200 177.572 176.300 0.121 0.000 1.004 50 D CA 0.024 54.059 54.000 0.058 0.000 0.880 50 D CB -0.389 40.475 40.800 0.108 0.000 0.911 50 D HN 0.773 nan 8.370 nan 0.000 0.528 51 Y N -3.285 117.113 120.300 0.163 0.000 2.466 51 Y HA 0.317 4.867 4.550 0.000 0.000 0.272 51 Y C -0.199 175.838 175.900 0.227 0.000 1.169 51 Y CA -1.322 56.867 58.100 0.149 0.000 1.285 51 Y CB -0.115 38.372 38.460 0.046 0.000 1.078 51 Y HN -0.064 nan 8.280 nan 0.000 0.523 52 W N 3.659 124.627 121.300 -0.554 0.000 2.521 52 W HA 0.469 5.129 4.660 0.000 0.000 0.310 52 W C -1.734 174.645 176.519 -0.233 0.000 1.000 52 W CA -1.588 55.532 57.345 -0.375 0.000 1.353 52 W CB 0.673 29.783 29.460 -0.582 0.000 1.276 52 W HN -0.048 nan 8.180 nan 0.000 0.417 53 N N 5.937 124.731 118.700 0.156 0.000 2.295 53 N HA 0.451 5.191 4.740 0.000 0.000 0.293 53 N C -0.878 174.499 175.510 -0.221 0.000 1.040 53 N CA -0.530 52.425 53.050 -0.158 0.000 0.840 53 N CB 2.547 40.865 38.487 -0.282 0.000 1.468 53 N HN 0.185 nan 8.380 nan 0.000 0.478 54 I N 2.387 122.723 120.570 -0.391 0.000 2.331 54 I HA 0.348 4.518 4.170 0.000 0.000 0.292 54 I C -0.426 175.387 176.117 -0.507 0.000 0.998 54 I CA -0.424 60.687 61.300 -0.315 0.000 1.267 54 I CB 0.403 38.181 38.000 -0.370 0.000 1.386 54 I HN 0.239 nan 8.210 nan 0.000 0.476 55 F N 3.421 123.327 119.950 -0.073 0.000 2.422 55 F HA 0.651 5.179 4.527 0.000 0.000 0.333 55 F C 0.899 176.673 175.800 -0.043 0.000 1.095 55 F CA -0.428 57.530 58.000 -0.070 0.000 1.038 55 F CB 1.856 40.812 39.000 -0.075 0.000 1.156 55 F HN 0.398 nan 8.300 nan 0.000 0.483 56 G N 0.467 109.355 108.800 0.146 0.000 2.519 56 G HA2 0.696 4.656 3.960 0.000 0.000 0.307 56 G HA3 0.696 4.656 3.960 0.000 0.000 0.307 56 G C -1.832 173.134 174.900 0.111 0.000 1.266 56 G CA -0.972 44.174 45.100 0.078 0.000 0.970 56 G HN 0.853 nan 8.290 nan 0.000 0.481 57 A N 0.615 123.411 122.820 -0.040 0.000 2.317 57 A HA 0.863 5.183 4.320 0.000 0.000 0.327 57 A C -1.294 176.214 177.584 -0.128 0.000 1.178 57 A CA -0.564 51.491 52.037 0.030 0.000 0.817 57 A CB 0.730 19.740 19.000 0.016 0.000 1.189 57 A HN 0.531 nan 8.150 nan 0.000 0.489 58 F N 0.129 120.092 119.950 0.023 0.000 2.532 58 F HA 0.499 5.026 4.527 0.000 0.000 0.321 58 F C 0.440 176.256 175.800 0.026 0.000 1.089 58 F CA -0.296 57.721 58.000 0.029 0.000 0.926 58 F CB 2.426 41.439 39.000 0.022 0.000 1.168 58 F HN 0.656 nan 8.300 nan 0.000 0.459 59 E N 2.778 123.090 120.200 0.187 0.000 2.183 59 E HA 0.369 4.719 4.350 0.000 0.000 0.250 59 E C -0.964 175.712 176.600 0.127 0.000 0.901 59 E CA -0.124 56.349 56.400 0.121 0.000 0.741 59 E CB 0.379 30.118 29.700 0.065 0.000 1.182 59 E HN 0.786 nan 8.360 nan 0.000 0.425 60 D N 2.278 122.750 120.400 0.119 0.000 4.235 60 D HA -0.220 4.420 4.640 0.000 0.000 0.139 60 D C -0.255 176.136 176.300 0.152 0.000 0.834 60 D CA 1.242 55.304 54.000 0.102 0.000 1.081 60 D CB -0.560 40.291 40.800 0.085 0.000 0.567 60 D HN 0.470 nan 8.370 nan 0.000 0.575 61 D N 0.909 121.405 120.400 0.161 0.000 2.463 61 D HA 0.174 4.814 4.640 0.000 0.000 0.224 61 D C -0.743 175.772 176.300 0.358 0.000 1.174 61 D CA 0.166 54.292 54.000 0.211 0.000 0.829 61 D CB 0.146 41.005 40.800 0.099 0.000 0.993 61 D HN 0.193 nan 8.370 nan 0.000 0.497 62 E N 1.052 121.444 120.200 0.320 0.000 2.133 62 E HA 0.191 4.541 4.350 0.000 0.000 0.274 62 E C -0.786 175.793 176.600 -0.035 0.000 0.930 62 E CA -0.912 55.591 56.400 0.172 0.000 0.770 62 E CB 1.360 31.123 29.700 0.106 0.000 1.104 62 E HN -0.029 nan 8.360 nan 0.000 0.403 63 L N 5.917 127.006 121.223 -0.224 0.000 2.385 63 L HA 0.092 4.432 4.340 0.000 0.000 0.281 63 L C -0.009 176.721 176.870 -0.234 0.000 1.106 63 L CA 0.487 54.956 54.840 -0.619 0.000 0.856 63 L CB 1.127 42.889 42.059 -0.495 0.000 1.186 63 L HN 0.511 nan 8.230 nan 0.000 0.453 64 V N 4.703 124.480 119.914 -0.229 0.000 3.604 64 V HA 0.663 4.783 4.120 0.000 0.000 0.277 64 V C 0.419 176.502 176.094 -0.019 0.000 1.399 64 V CA 0.696 62.957 62.300 -0.065 0.000 1.034 64 V CB 0.378 32.173 31.823 -0.047 0.000 0.824 64 V HN 0.946 nan 8.190 nan 0.000 0.439 65 A N -1.357 121.440 122.820 -0.039 0.000 2.599 65 A HA 0.731 5.051 4.320 0.000 0.000 0.294 65 A C -0.648 176.974 177.584 0.063 0.000 1.055 65 A CA -0.142 51.920 52.037 0.042 0.000 0.683 65 A CB 1.875 20.891 19.000 0.027 0.000 1.278 65 A HN -0.015 nan 8.150 nan 0.000 0.412 66 T N -0.226 114.422 114.554 0.156 0.000 2.923 66 T HA 0.642 4.992 4.350 0.000 0.000 0.311 66 T C -1.745 173.059 174.700 0.173 0.000 1.183 66 T CA 0.007 62.222 62.100 0.191 0.000 1.020 66 T CB 1.364 70.448 68.868 0.359 0.000 1.165 66 T HN 1.912 nan 8.240 nan 0.000 0.482 67 C N 2.666 122.066 119.300 0.167 0.000 3.006 67 C HA 0.738 5.198 4.460 0.000 0.000 0.359 67 C C -0.535 174.577 174.990 0.202 0.000 1.103 67 C CA -0.258 58.849 59.018 0.149 0.000 1.286 67 C CB 0.901 28.724 27.740 0.138 0.000 1.694 67 C HN 0.946 nan 8.230 nan 0.000 0.511 68 T N 4.811 119.475 114.554 0.183 0.000 2.867 68 T HA 0.584 4.934 4.350 0.000 0.000 0.282 68 T C -0.746 174.125 174.700 0.285 0.000 1.000 68 T CA -0.295 61.944 62.100 0.232 0.000 1.042 68 T CB 1.366 70.381 68.868 0.246 0.000 0.973 68 T HN 0.614 nan 8.240 nan 0.000 0.465 69 L N 3.326 124.760 121.223 0.352 0.000 2.298 69 L HA 0.526 4.866 4.340 0.000 0.000 0.284 69 L C -0.193 176.866 176.870 0.316 0.000 1.013 69 L CA -0.335 54.703 54.840 0.330 0.000 0.824 69 L CB 0.887 43.179 42.059 0.389 0.000 1.221 69 L HN 0.497 nan 8.230 nan 0.000 0.418 70 K N 5.011 125.532 120.400 0.202 0.000 2.404 70 K HA 0.315 4.635 4.320 0.000 0.000 0.257 70 K C -0.268 176.362 176.600 0.051 0.000 1.026 70 K CA -0.463 55.839 56.287 0.026 0.000 0.951 70 K CB 0.807 33.145 32.500 -0.270 0.000 1.203 70 K HN 0.781 nan 8.250 nan 0.000 0.446 74 Y N 0.172 120.385 120.300 -0.144 0.000 2.403 74 Y HA 0.373 4.923 4.550 0.000 0.000 0.323 74 Y C 2.224 178.082 175.900 -0.070 0.000 1.226 74 Y CA -0.843 57.195 58.100 -0.104 0.000 1.235 74 Y CB 0.968 39.370 38.460 -0.097 0.000 1.248 74 Y HN -0.090 nan 8.280 nan 0.000 0.489 75 V N -0.581 119.400 119.914 0.112 0.000 2.282 75 V HA -0.191 3.929 4.120 0.000 0.000 0.249 75 V C 1.421 177.546 176.094 0.052 0.000 1.057 75 V CA 2.240 64.571 62.300 0.052 0.000 1.032 75 V CB -1.273 30.575 31.823 0.041 0.000 0.645 75 V HN 0.962 nan 8.190 nan 0.000 0.447 76 G N -1.001 107.840 108.800 0.068 0.000 3.605 76 G HA2 0.345 4.305 3.960 0.000 0.000 0.277 76 G HA3 0.345 4.305 3.960 0.000 0.000 0.277 76 G C 0.879 175.862 174.900 0.138 0.000 1.093 76 G CA -0.121 45.033 45.100 0.089 0.000 0.821 76 G HN 0.546 nan 8.290 nan 0.000 0.532 77 K N -0.704 119.736 120.400 0.067 0.000 2.447 77 K HA 0.155 4.475 4.320 0.000 0.000 0.205 77 K C 1.281 177.765 176.600 -0.193 0.000 1.059 77 K CA -0.265 55.982 56.287 -0.066 0.000 1.065 77 K CB 0.486 32.991 32.500 0.007 0.000 0.885 77 K HN 0.197 nan 8.250 nan 0.000 0.545 78 C N 2.006 121.273 119.300 -0.055 0.000 2.437 78 C HA -0.068 4.393 4.460 0.000 0.000 0.283 78 C C 2.300 177.282 174.990 -0.013 0.000 1.424 78 C CA 0.708 59.704 59.018 -0.037 0.000 1.782 78 C CB -1.162 26.590 27.740 0.019 0.000 1.833 78 C HN 0.561 nan 8.230 nan 0.000 0.532 79 H N -0.002 119.073 119.070 0.008 0.000 2.555 79 H HA 0.168 4.724 4.556 0.000 0.000 0.269 79 H C 0.367 175.709 175.328 0.022 0.000 0.988 79 H CA 0.531 56.586 56.048 0.010 0.000 1.178 79 H CB -0.017 29.745 29.762 0.000 0.000 1.373 79 H HN 0.414 nan 8.280 nan 0.000 0.588 80 K N 0.552 120.746 120.400 -0.343 0.000 2.238 80 K HA 0.761 5.081 4.320 0.000 0.000 0.239 80 K C -0.899 175.665 176.600 -0.060 0.000 0.987 80 K CA -0.592 55.577 56.287 -0.197 0.000 0.857 80 K CB 2.529 34.847 32.500 -0.303 0.000 1.154 80 K HN 0.249 nan 8.250 nan 0.000 0.439 81 A N 1.209 124.038 122.820 0.014 0.000 2.612 81 A HA 0.593 4.913 4.320 0.000 0.000 0.293 81 A C -1.690 175.957 177.584 0.105 0.000 1.075 81 A CA -0.720 51.356 52.037 0.065 0.000 0.680 81 A CB 0.985 20.054 19.000 0.116 0.000 1.279 81 A HN 0.452 nan 8.150 nan 0.000 0.411 82 I N 1.334 121.975 120.570 0.118 0.000 2.441 82 I HA 0.390 4.560 4.170 0.000 0.000 0.295 82 I C -0.338 175.882 176.117 0.172 0.000 0.994 82 I CA -0.521 60.879 61.300 0.166 0.000 1.144 82 I CB 1.363 39.467 38.000 0.172 0.000 1.314 82 I HN 0.551 nan 8.210 nan 0.000 0.445 83 L N 5.867 127.190 121.223 0.167 0.000 2.292 83 L HA 0.396 4.737 4.340 0.000 0.000 0.284 83 L C 0.239 177.143 176.870 0.056 0.000 1.065 83 L CA -0.356 54.560 54.840 0.127 0.000 0.806 83 L CB 0.796 42.916 42.059 0.101 0.000 1.175 83 L HN 0.682 nan 8.230 nan 0.000 0.431 84 E N 2.682 122.924 120.200 0.071 0.000 2.416 84 E HA 0.377 4.727 4.350 0.000 0.000 0.273 84 E C -0.839 175.736 176.600 -0.042 0.000 0.935 84 E CA -1.054 55.351 56.400 0.008 0.000 0.784 84 E CB 1.264 31.030 29.700 0.110 0.000 1.301 84 E HN 0.432 nan 8.360 nan 0.000 0.454 85 N N 1.046 119.641 118.700 -0.175 0.000 2.696 85 N HA -0.193 4.547 4.740 0.000 0.000 0.256 85 N C -1.062 174.099 175.510 -0.581 0.000 1.031 85 N CA 0.727 53.501 53.050 -0.459 0.000 0.730 85 N CB -1.318 37.060 38.487 -0.181 0.000 0.894 85 N HN 0.664 nan 8.380 nan 0.000 0.544 86 N N 0.950 119.406 118.700 -0.406 0.000 2.448 86 N HA 0.163 4.903 4.740 0.000 0.000 0.250 86 N C -1.152 174.212 175.510 -0.245 0.000 1.136 86 N CA 0.065 52.999 53.050 -0.193 0.000 0.953 86 N CB -0.111 38.367 38.487 -0.015 0.000 1.251 86 N HN 0.107 nan 8.380 nan 0.000 0.502 87 F N 2.219 122.281 119.950 0.188 0.000 2.415 87 F HA 0.431 4.958 4.527 0.000 0.000 0.348 87 F C 0.108 175.975 175.800 0.111 0.000 1.119 87 F CA -0.961 57.144 58.000 0.175 0.000 1.069 87 F CB 1.383 40.468 39.000 0.141 0.000 1.124 87 F HN -0.015 nan 8.300 nan 0.000 0.472 88 V N 3.631 123.699 119.914 0.257 0.000 2.462 88 V HA 0.215 4.335 4.120 0.000 0.000 0.288 88 V C -0.103 176.067 176.094 0.127 0.000 1.020 88 V CA -1.485 60.889 62.300 0.123 0.000 0.857 88 V CB 1.500 33.324 31.823 0.001 0.000 1.013 88 V HN 0.663 nan 8.190 nan 0.000 0.431 89 K N 4.231 124.703 120.400 0.121 0.000 2.437 89 K HA 0.026 4.346 4.320 0.000 0.000 0.277 89 K C 0.821 177.440 176.600 0.032 0.000 1.073 89 K CA 1.275 57.640 56.287 0.131 0.000 1.105 89 K CB -0.317 32.179 32.500 -0.007 0.000 0.881 89 K HN 0.885 nan 8.250 nan 0.000 0.475 90 N N 3.112 121.794 118.700 -0.030 0.000 2.984 90 N HA -0.233 4.507 4.740 0.000 0.000 0.227 90 N C -0.776 174.625 175.510 -0.182 0.000 0.903 90 N CA 0.725 53.620 53.050 -0.259 0.000 0.995 90 N CB -1.123 37.254 38.487 -0.183 0.000 1.065 90 N HN 0.933 nan 8.380 nan 0.000 0.585 91 N N 0.542 119.175 118.700 -0.113 0.000 2.696 91 N HA -0.212 4.528 4.740 0.000 0.000 0.249 91 N C -0.939 174.478 175.510 -0.156 0.000 1.090 91 N CA 1.048 54.017 53.050 -0.137 0.000 0.716 91 N CB -0.447 37.948 38.487 -0.153 0.000 1.020 91 N HN 0.410 nan 8.380 nan 0.000 0.548 92 D N 0.829 121.158 120.400 -0.118 0.000 2.402 92 D HA -0.052 4.588 4.640 0.000 0.000 0.268 92 D C 0.963 177.198 176.300 -0.107 0.000 1.294 92 D CA 0.675 54.617 54.000 -0.097 0.000 0.945 92 D CB 0.543 41.304 40.800 -0.065 0.000 1.112 92 D HN 0.366 nan 8.370 nan 0.000 0.517 93 E N 3.034 123.171 120.200 -0.106 0.000 2.072 93 E HA -0.110 4.240 4.350 0.000 0.000 0.190 93 E C 2.003 178.641 176.600 0.062 0.000 0.982 93 E CA 0.369 56.717 56.400 -0.086 0.000 0.803 93 E CB 0.233 29.920 29.700 -0.022 0.000 0.755 93 E HN 0.621 nan 8.360 nan 0.000 0.453 94 I N 0.338 120.930 120.570 0.036 0.000 2.226 94 I HA -0.270 3.901 4.170 0.000 0.000 0.245 94 I C 2.308 178.451 176.117 0.043 0.000 1.100 94 I CA 0.681 62.008 61.300 0.046 0.000 1.374 94 I CB -0.050 37.965 38.000 0.025 0.000 1.057 94 I HN 0.033 nan 8.210 nan 0.000 0.413 95 V N 0.685 120.610 119.914 0.018 0.000 2.261 95 V HA -0.330 3.790 4.120 0.000 0.000 0.246 95 V C 2.188 178.301 176.094 0.031 0.000 1.047 95 V CA 2.347 64.659 62.300 0.019 0.000 1.015 95 V CB -0.839 30.985 31.823 0.001 0.000 0.642 95 V HN 0.531 nan 8.190 nan 0.000 0.446 96 N N -0.298 118.405 118.700 0.005 0.000 2.223 96 N HA -0.225 4.515 4.740 0.000 0.000 0.185 96 N C 2.132 177.729 175.510 0.145 0.000 1.016 96 N CA 1.089 54.147 53.050 0.014 0.000 0.863 96 N CB -0.017 38.370 38.487 -0.168 0.000 0.983 96 N HN 0.355 nan 8.380 nan 0.000 0.429 97 R N 0.962 121.594 120.500 0.220 0.000 2.096 97 R HA -0.095 4.245 4.340 0.000 0.000 0.235 97 R C 1.712 178.059 176.300 0.079 0.000 1.127 97 R CA 1.353 57.554 56.100 0.168 0.000 0.968 97 R CB 0.056 30.424 30.300 0.113 0.000 0.861 97 R HN 0.344 nan 8.270 nan 0.000 0.440 98 E N 0.343 120.587 120.200 0.074 0.000 2.106 98 E HA -0.191 4.159 4.350 0.000 0.000 0.192 98 E C 1.999 178.649 176.600 0.083 0.000 0.984 98 E CA 0.844 57.286 56.400 0.071 0.000 0.806 98 E CB -0.022 29.717 29.700 0.064 0.000 0.750 98 E HN 0.326 nan 8.360 nan 0.000 0.458 99 L N 0.478 121.744 121.223 0.073 0.000 2.056 99 L HA -0.189 4.151 4.340 0.000 0.000 0.207 99 L C 2.124 179.041 176.870 0.079 0.000 1.078 99 L CA 1.087 55.963 54.840 0.061 0.000 0.749 99 L CB -0.025 42.070 42.059 0.061 0.000 0.901 99 L HN 0.171 nan 8.230 nan 0.000 0.433 100 I N -0.124 120.500 120.570 0.091 0.000 2.353 100 I HA -0.259 3.911 4.170 0.000 0.000 0.248 100 I C 2.154 178.304 176.117 0.055 0.000 1.119 100 I CA 1.208 62.564 61.300 0.093 0.000 1.417 100 I CB -0.470 37.606 38.000 0.127 0.000 1.078 100 I HN 0.257 nan 8.210 nan 0.000 0.421 101 N N -0.537 118.192 118.700 0.049 0.000 2.061 101 N HA -0.294 4.446 4.740 0.000 0.000 0.193 101 N C 2.065 177.605 175.510 0.051 0.000 1.030 101 N CA 1.339 54.411 53.050 0.038 0.000 0.856 101 N CB -0.269 38.246 38.487 0.046 0.000 1.023 101 N HN 0.454 nan 8.380 nan 0.000 0.424 102 H N 1.404 120.454 119.070 -0.033 0.000 2.321 102 H HA -0.027 4.529 4.556 0.000 0.000 0.300 102 H C 2.125 177.363 175.328 -0.151 0.000 1.087 102 H CA 1.228 57.239 56.048 -0.063 0.000 1.319 102 H CB -0.070 29.655 29.762 -0.062 0.000 1.379 102 H HN 0.210 nan 8.280 nan 0.000 0.501 103 I N 0.342 120.897 120.570 -0.025 0.000 2.252 103 I HA -0.259 3.911 4.170 0.000 0.000 0.245 103 I C 2.636 178.735 176.117 -0.030 0.000 1.102 103 I CA 0.863 62.047 61.300 -0.194 0.000 1.385 103 I CB -0.201 37.702 38.000 -0.162 0.000 1.064 103 I HN 0.185 nan 8.210 nan 0.000 0.414 104 I N 0.397 120.965 120.570 -0.002 0.000 2.179 104 I HA -0.330 3.840 4.170 0.000 0.000 0.242 104 I C 2.683 178.815 176.117 0.024 0.000 1.088 104 I CA 1.387 62.695 61.300 0.013 0.000 1.357 104 I CB -0.306 37.668 38.000 -0.044 0.000 1.051 104 I HN 0.276 nan 8.210 nan 0.000 0.409 105 Q N 0.430 120.221 119.800 -0.015 0.000 2.124 105 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 105 Q C 2.054 178.030 176.000 -0.039 0.000 0.977 105 Q CA 1.904 57.684 55.803 -0.038 0.000 0.850 105 Q CB -0.624 28.066 28.738 -0.080 0.000 0.901 105 Q HN 0.615 nan 8.270 nan 0.000 0.429 106 Y N -0.114 120.074 120.300 -0.186 0.000 2.184 106 Y HA 0.005 4.555 4.550 0.000 0.000 0.290 106 Y C 2.055 177.937 175.900 -0.030 0.000 1.129 106 Y CA 1.600 59.617 58.100 -0.137 0.000 1.144 106 Y CB -0.749 37.573 38.460 -0.231 0.000 0.995 106 Y HN 0.165 nan 8.280 nan 0.000 0.513 107 A N 0.802 123.710 122.820 0.148 0.000 1.892 107 A HA -0.295 4.025 4.320 0.000 0.000 0.218 107 A C 2.268 179.851 177.584 -0.002 0.000 1.188 107 A CA 2.307 54.402 52.037 0.096 0.000 0.631 107 A CB -0.823 18.262 19.000 0.141 0.000 0.822 107 A HN 0.535 nan 8.150 nan 0.000 0.447 108 K N -0.656 119.745 120.400 0.001 0.000 2.113 108 K HA -0.194 4.127 4.320 0.000 0.000 0.208 108 K C 1.906 178.471 176.600 -0.059 0.000 1.047 108 K CA 1.766 58.046 56.287 -0.011 0.000 0.928 108 K CB -0.160 32.339 32.500 -0.001 0.000 0.716 108 K HN 0.673 nan 8.250 nan 0.000 0.446 109 E N -0.100 120.024 120.200 -0.127 0.000 2.274 109 E HA -0.120 4.230 4.350 0.000 0.000 0.194 109 E C 1.452 177.947 176.600 -0.175 0.000 0.996 109 E CA 0.524 56.826 56.400 -0.163 0.000 0.840 109 E CB 0.272 29.831 29.700 -0.236 0.000 0.772 109 E HN 0.205 nan 8.360 nan 0.000 0.491 110 Q N 0.347 120.031 119.800 -0.194 0.000 2.403 110 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 110 Q C -0.170 175.809 176.000 -0.034 0.000 0.932 110 Q CA 0.074 55.807 55.803 -0.117 0.000 0.945 110 Q CB 0.158 28.838 28.738 -0.098 0.000 1.045 110 Q HN 0.237 nan 8.270 nan 0.000 0.511 111 N N 0.490 119.174 118.700 -0.026 0.000 2.735 111 N HA -0.197 4.543 4.740 0.000 0.000 0.248 111 N C -0.616 174.918 175.510 0.039 0.000 1.083 111 N CA 0.582 53.636 53.050 0.007 0.000 0.703 111 N CB -1.780 36.714 38.487 0.010 0.000 1.005 111 N HN 0.371 nan 8.380 nan 0.000 0.550 112 I N 0.889 121.485 120.570 0.043 0.000 2.395 112 I HA 0.053 4.223 4.170 0.000 0.000 0.289 112 I C 1.526 177.692 176.117 0.082 0.000 1.023 112 I CA -0.077 61.267 61.300 0.074 0.000 1.350 112 I CB 0.823 38.875 38.000 0.086 0.000 1.409 112 I HN 0.050 nan 8.210 nan 0.000 0.507 113 E N 2.611 122.872 120.200 0.101 0.000 2.413 113 E HA 0.040 4.390 4.350 0.000 0.000 0.203 113 E C 0.424 177.068 176.600 0.072 0.000 0.957 113 E CA 0.274 56.720 56.400 0.078 0.000 0.950 113 E CB 0.774 30.523 29.700 0.082 0.000 0.957 113 E HN 0.662 nan 8.360 nan 0.000 0.497 114 T N 0.248 114.862 114.554 0.100 0.000 2.921 114 T HA 0.579 4.929 4.350 0.000 0.000 0.297 114 T C -0.942 173.818 174.700 0.100 0.000 1.013 114 T CA -0.715 61.433 62.100 0.081 0.000 0.990 114 T CB 1.009 69.918 68.868 0.069 0.000 1.023 114 T HN -0.050 nan 8.240 nan 0.000 0.447 118 A N 6.997 129.414 122.820 -0.671 0.000 2.301 118 A HA 0.852 5.172 4.320 0.000 0.000 0.312 118 A C -1.085 176.098 177.584 -0.667 0.000 1.182 118 A CA -0.268 51.160 52.037 -1.014 0.000 0.826 118 A CB 0.828 18.983 19.000 -1.409 0.000 1.134 118 A HN 0.550 nan 8.150 nan 0.000 0.501 119 I N 1.253 121.492 120.570 -0.551 0.000 2.647 119 I HA 0.523 4.694 4.170 0.000 0.000 0.295 119 I C 0.642 176.536 176.117 -0.372 0.000 1.078 119 I CA -0.106 60.947 61.300 -0.412 0.000 1.048 119 I CB 2.050 39.857 38.000 -0.321 0.000 1.239 119 I HN 0.802 nan 8.210 nan 0.000 0.421 120 A N 3.885 126.467 122.820 -0.396 0.000 2.565 120 A HA 0.106 4.426 4.320 0.000 0.000 0.237 120 A C 1.329 178.737 177.584 -0.294 0.000 1.053 120 A CA 0.518 52.307 52.037 -0.414 0.000 0.755 120 A CB 0.110 18.665 19.000 -0.743 0.000 0.980 120 A HN 0.836 nan 8.150 nan 0.000 0.506 121 S N 1.228 116.850 115.700 -0.130 0.000 2.387 121 S HA -0.173 4.297 4.470 0.000 0.000 0.230 121 S C 1.645 176.247 174.600 0.004 0.000 1.035 121 S CA 1.893 60.108 58.200 0.024 0.000 1.014 121 S CB -0.376 62.950 63.200 0.210 0.000 0.836 121 S HN 0.969 nan 8.310 nan 0.000 0.466 122 N N 0.676 119.356 118.700 -0.034 0.000 2.270 122 N HA 0.052 4.792 4.740 0.000 0.000 0.198 122 N C -0.255 175.272 175.510 0.028 0.000 1.117 122 N CA -0.050 53.024 53.050 0.039 0.000 0.845 122 N CB -0.649 37.917 38.487 0.133 0.000 0.980 122 N HN 0.096 nan 8.380 nan 0.000 0.486 123 N N 1.612 120.222 118.700 -0.150 0.000 2.605 123 N HA 0.040 4.780 4.740 0.000 0.000 0.258 123 N C 0.829 176.361 175.510 0.037 0.000 1.156 123 N CA -0.355 52.646 53.050 -0.080 0.000 1.008 123 N CB 0.138 38.413 38.487 -0.353 0.000 1.354 123 N HN 0.403 nan 8.380 nan 0.000 0.509 124 I N 0.502 121.127 120.570 0.093 0.000 2.876 124 I HA 0.052 4.222 4.170 0.000 0.000 0.264 124 I C 1.592 177.763 176.117 0.090 0.000 1.204 124 I CA 0.776 62.124 61.300 0.079 0.000 1.485 124 I CB -0.160 37.881 38.000 0.069 0.000 1.103 124 I HN 0.127 nan 8.210 nan 0.000 0.446 125 S N 1.426 117.182 115.700 0.094 0.000 2.374 125 S HA -0.163 4.307 4.470 0.000 0.000 0.227 125 S C 2.227 176.891 174.600 0.106 0.000 1.037 125 S CA 1.642 59.890 58.200 0.079 0.000 1.024 125 S CB -0.634 62.593 63.200 0.044 0.000 0.861 125 S HN 0.752 nan 8.310 nan 0.000 0.456 126 A N 1.181 124.072 122.820 0.119 0.000 1.929 126 A HA -0.048 4.272 4.320 0.000 0.000 0.216 126 A C 2.026 179.814 177.584 0.340 0.000 1.176 126 A CA 1.292 53.464 52.037 0.224 0.000 0.628 126 A CB -0.335 18.775 19.000 0.182 0.000 0.816 126 A HN 0.444 nan 8.150 nan 0.000 0.444 127 K N -0.336 120.179 120.400 0.193 0.000 2.057 127 K HA -0.060 4.261 4.320 0.000 0.000 0.207 127 K C 1.873 178.584 176.600 0.184 0.000 1.049 127 K CA 1.358 57.752 56.287 0.178 0.000 0.931 127 K CB -0.396 32.167 32.500 0.105 0.000 0.714 127 K HN 0.274 nan 8.250 nan 0.000 0.440 128 V N 1.284 121.287 119.914 0.148 0.000 2.231 128 V HA -0.288 3.832 4.120 0.000 0.000 0.248 128 V C 1.998 178.167 176.094 0.125 0.000 1.054 128 V CA 2.007 64.380 62.300 0.121 0.000 1.015 128 V CB -0.539 31.342 31.823 0.097 0.000 0.638 128 V HN 0.233 nan 8.190 nan 0.000 0.444 129 F N 0.351 120.278 119.950 -0.038 0.000 2.069 129 F HA -0.221 4.306 4.527 0.000 0.000 0.298 129 F C 2.074 177.746 175.800 -0.215 0.000 1.113 129 F CA 1.939 59.834 58.000 -0.176 0.000 1.214 129 F CB -0.477 38.325 39.000 -0.330 0.000 0.978 129 F HN 0.116 nan 8.300 nan 0.000 0.474 130 F N -0.211 119.784 119.950 0.075 0.000 2.186 130 F HA -0.126 4.401 4.527 0.000 0.000 0.299 130 F C 2.958 178.795 175.800 0.062 0.000 1.090 130 F CA 1.404 59.354 58.000 -0.084 0.000 1.307 130 F CB -1.331 37.531 39.000 -0.230 0.000 1.019 130 F HN 0.062 nan 8.300 nan 0.000 0.489 131 S N -0.083 115.765 115.700 0.246 0.000 2.387 131 S HA -0.235 4.235 4.470 0.000 0.000 0.230 131 S C 2.218 176.878 174.600 0.100 0.000 1.035 131 S CA 1.842 60.156 58.200 0.189 0.000 1.014 131 S CB -0.681 62.605 63.200 0.143 0.000 0.836 131 S HN 0.433 nan 8.310 nan 0.000 0.466 132 S N -0.128 115.558 115.700 -0.023 0.000 2.561 132 S HA 0.209 4.679 4.470 0.000 0.000 0.225 132 S C 1.417 175.963 174.600 -0.090 0.000 0.977 132 S CA 0.348 58.505 58.200 -0.073 0.000 0.926 132 S CB -0.521 62.597 63.200 -0.136 0.000 0.769 132 S HN 0.628 nan 8.310 nan 0.000 0.533 133 I N 0.748 121.282 120.570 -0.061 0.000 3.860 133 I HA 0.337 4.507 4.170 0.000 0.000 0.319 133 I C 1.744 178.020 176.117 0.264 0.000 1.279 133 I CA 0.577 61.898 61.300 0.035 0.000 1.220 133 I CB 0.296 38.286 38.000 -0.018 0.000 1.027 133 I HN 0.529 nan 8.210 nan 0.000 0.428 134 G N 0.574 109.560 108.800 0.310 0.000 2.192 134 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 134 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 134 G C 0.137 175.252 174.900 0.359 0.000 0.999 134 G CA -0.746 44.540 45.100 0.310 0.000 0.659 134 G HN 0.160 nan 8.290 nan 0.000 0.503 135 F N 2.323 122.452 119.950 0.298 0.000 2.443 135 F HA 0.507 5.035 4.527 0.000 0.000 0.353 135 F C 1.066 176.967 175.800 0.169 0.000 1.101 135 F CA 0.018 58.178 58.000 0.266 0.000 1.226 135 F CB 0.697 39.847 39.000 0.251 0.000 1.140 135 F HN 0.213 nan 8.300 nan 0.000 0.557 136 E N 1.601 121.962 120.200 0.269 0.000 2.299 136 E HA 0.206 4.556 4.350 0.000 0.000 0.265 136 E C -1.035 175.672 176.600 0.178 0.000 0.911 136 E CA -1.233 55.278 56.400 0.185 0.000 0.789 136 E CB 1.510 31.276 29.700 0.110 0.000 1.246 136 E HN 0.473 nan 8.360 nan 0.000 0.427 137 N N 1.714 120.500 118.700 0.145 0.000 2.483 137 N HA -0.031 4.709 4.740 0.000 0.000 0.264 137 N C -0.163 175.428 175.510 0.135 0.000 1.197 137 N CA 0.065 53.200 53.050 0.142 0.000 0.927 137 N CB 0.902 39.459 38.487 0.117 0.000 1.065 137 N HN 0.520 nan 8.380 nan 0.000 0.461 138 L N 4.245 125.567 121.223 0.165 0.000 2.445 138 L HA 0.522 4.862 4.340 0.000 0.000 0.207 138 L C 0.116 177.073 176.870 0.145 0.000 1.053 138 L CA 0.821 55.744 54.840 0.138 0.000 0.841 138 L CB -0.157 41.987 42.059 0.141 0.000 1.074 138 L HN 0.703 nan 8.230 nan 0.000 0.479 139 A N -1.450 121.500 122.820 0.216 0.000 2.586 139 A HA 0.477 4.797 4.320 0.000 0.000 0.291 139 A C -1.937 175.837 177.584 0.317 0.000 1.062 139 A CA -0.412 51.762 52.037 0.229 0.000 0.666 139 A CB 0.184 19.284 19.000 0.167 0.000 1.281 139 A HN 0.057 nan 8.150 nan 0.000 0.421 140 F N 0.942 120.963 119.950 0.117 0.000 2.427 140 F HA 0.623 5.150 4.527 0.000 0.000 0.346 140 F C 0.142 176.009 175.800 0.110 0.000 1.120 140 F CA -0.338 57.715 58.000 0.088 0.000 1.033 140 F CB 1.332 40.361 39.000 0.048 0.000 1.126 140 F HN 0.588 nan 8.300 nan 0.000 0.462 141 E N 6.720 126.619 120.200 -0.500 0.000 2.121 141 E HA 0.118 4.468 4.350 0.000 0.000 0.255 141 E C -0.562 175.597 176.600 -0.735 0.000 0.906 141 E CA -0.598 55.557 56.400 -0.408 0.000 0.745 141 E CB 0.719 30.407 29.700 -0.020 0.000 1.155 141 E HN 0.605 nan 8.360 nan 0.000 0.424 142 K N 2.649 122.576 120.400 -0.788 0.000 2.436 142 K HA -0.023 4.297 4.320 0.000 0.000 0.275 142 K C -0.093 176.360 176.600 -0.246 0.000 0.999 142 K CA 0.416 56.416 56.287 -0.478 0.000 0.980 142 K CB 0.161 32.546 32.500 -0.191 0.000 0.919 142 K HN 0.633 nan 8.250 nan 0.000 0.484 143 N N 1.483 120.080 118.700 -0.172 0.000 2.710 143 N HA -0.299 4.441 4.740 0.000 0.000 0.249 143 N C 0.522 176.040 175.510 0.013 0.000 1.059 143 N CA 0.329 53.329 53.050 -0.084 0.000 0.720 143 N CB -0.695 37.617 38.487 -0.292 0.000 0.983 143 N HN 0.683 nan 8.380 nan 0.000 0.544 144 A N -0.880 121.925 122.820 -0.024 0.000 1.978 144 A HA -0.020 4.300 4.320 0.000 0.000 0.220 144 A C 1.056 178.684 177.584 0.073 0.000 1.170 144 A CA 1.396 53.437 52.037 0.006 0.000 0.636 144 A CB 0.289 19.238 19.000 -0.086 0.000 0.810 144 A HN 0.334 nan 8.150 nan 0.000 0.448 145 S N -1.626 114.160 115.700 0.144 0.000 2.541 145 S HA 0.567 5.037 4.470 0.000 0.000 0.280 145 S C -0.718 174.036 174.600 0.256 0.000 1.112 145 S CA -0.712 57.606 58.200 0.198 0.000 0.925 145 S CB 1.878 65.183 63.200 0.174 0.000 1.067 145 S HN 0.441 nan 8.310 nan 0.000 0.479 146 K N 2.720 123.212 120.400 0.153 0.000 2.427 146 K HA 0.667 4.987 4.320 0.000 0.000 0.252 146 K C -1.671 174.927 176.600 -0.005 0.000 0.931 146 K CA -0.656 55.587 56.287 -0.073 0.000 0.793 146 K CB 0.853 33.240 32.500 -0.189 0.000 1.211 146 K HN 0.528 nan 8.250 nan 0.000 0.426 147 I N 3.765 124.287 120.570 -0.080 0.000 2.534 147 I HA 0.274 4.444 4.170 0.000 0.000 0.286 147 I C 0.715 176.782 176.117 -0.082 0.000 1.094 147 I CA -0.292 60.989 61.300 -0.031 0.000 1.055 147 I CB 0.733 38.703 38.000 -0.050 0.000 1.225 147 I HN 1.038 nan 8.210 nan 0.000 0.435 148 G N 6.723 115.491 108.800 -0.054 0.000 2.565 148 G HA2 -0.342 3.618 3.960 0.000 0.000 0.295 148 G HA3 -0.342 3.618 3.960 0.000 0.000 0.295 148 G C 0.109 174.921 174.900 -0.146 0.000 1.165 148 G CA 0.829 45.892 45.100 -0.061 0.000 0.977 148 G HN 0.890 nan 8.290 nan 0.000 0.546 149 N N 1.409 120.009 118.700 -0.168 0.000 2.535 149 N HA 0.413 5.154 4.740 0.000 0.000 0.294 149 N C -0.409 174.885 175.510 -0.360 0.000 1.408 149 N CA 0.180 53.069 53.050 -0.268 0.000 0.927 149 N CB 0.790 39.194 38.487 -0.139 0.000 1.276 149 N HN 0.771 nan 8.380 nan 0.000 0.505 150 E N 0.388 120.324 120.200 -0.440 0.000 2.171 150 E HA 0.309 4.659 4.350 0.000 0.000 0.271 150 E C -0.987 175.108 176.600 -0.841 0.000 0.916 150 E CA -0.702 55.377 56.400 -0.534 0.000 0.774 150 E CB 1.311 30.746 29.700 -0.441 0.000 1.128 150 E HN 0.235 nan 8.360 nan 0.000 0.403 151 Y N 1.366 121.313 120.300 -0.587 0.000 2.488 151 Y HA 0.539 5.089 4.550 0.000 0.000 0.325 151 Y C -0.382 174.983 175.900 -0.891 0.000 1.204 151 Y CA -0.703 57.068 58.100 -0.547 0.000 1.229 151 Y CB 1.033 39.346 38.460 -0.244 0.000 1.274 151 Y HN 0.382 nan 8.280 nan 0.000 0.493 152 F N 0.488 120.515 119.950 0.129 0.000 2.588 152 F HA 0.304 4.831 4.527 0.000 0.000 0.318 152 F C -0.988 174.789 175.800 -0.038 0.000 1.155 152 F CA -1.465 56.552 58.000 0.028 0.000 0.967 152 F CB 1.372 40.352 39.000 -0.034 0.000 1.236 152 F HN 0.348 nan 8.300 nan 0.000 0.455 153 D N 2.389 122.857 120.400 0.112 0.000 2.255 153 D HA 0.417 5.057 4.640 0.000 0.000 0.249 153 D C -0.459 175.780 176.300 -0.101 0.000 1.078 153 D CA -0.156 53.803 54.000 -0.068 0.000 0.896 153 D CB 1.648 42.451 40.800 0.006 0.000 1.194 153 D HN 0.577 nan 8.370 nan 0.000 0.429 154 E N 0.484 120.531 120.200 -0.255 0.000 2.369 154 E HA 0.373 4.724 4.350 0.000 0.000 0.270 154 E C -0.639 175.818 176.600 -0.237 0.000 0.909 154 E CA -0.865 55.362 56.400 -0.288 0.000 0.775 154 E CB 2.020 31.439 29.700 -0.468 0.000 1.270 154 E HN 0.237 nan 8.360 nan 0.000 0.445 155 N N 1.130 119.724 118.700 -0.178 0.000 2.362 155 N HA 0.274 5.014 4.740 0.000 0.000 0.298 155 N C -1.284 174.109 175.510 -0.194 0.000 1.048 155 N CA -0.467 52.558 53.050 -0.042 0.000 0.858 155 N CB 1.101 39.632 38.487 0.074 0.000 1.218 155 N HN 0.255 nan 8.380 nan 0.000 0.488 156 W N 2.081 123.374 121.300 -0.011 0.000 2.338 156 W HA 0.350 5.010 4.660 0.000 0.000 0.307 156 W C -0.199 176.334 176.519 0.023 0.000 1.167 156 W CA -0.455 56.879 57.345 -0.019 0.000 1.208 156 W CB 0.548 30.002 29.460 -0.012 0.000 1.228 156 W HN 0.190 nan 8.180 nan 0.000 0.499 157 L N 5.053 126.404 121.223 0.213 0.000 2.375 157 L HA 0.606 4.946 4.340 0.000 0.000 0.268 157 L C -0.106 176.988 176.870 0.374 0.000 1.058 157 L CA -1.305 53.688 54.840 0.256 0.000 0.803 157 L CB 1.193 43.355 42.059 0.171 0.000 1.212 157 L HN 0.401 nan 8.230 nan 0.000 0.451 158 I N 0.986 121.758 120.570 0.337 0.000 2.802 158 I HA 0.453 4.623 4.170 0.000 0.000 0.298 158 I C -2.062 174.073 176.117 0.030 0.000 1.176 158 I CA -0.733 60.696 61.300 0.215 0.000 1.025 158 I CB 2.292 40.368 38.000 0.125 0.000 1.243 158 I HN 0.618 nan 8.210 nan 0.000 0.424 159 Y N 5.203 125.285 120.300 -0.363 0.000 2.457 159 Y HA 0.534 5.084 4.550 0.000 0.000 0.343 159 Y C -1.241 174.479 175.900 -0.299 0.000 0.994 159 Y CA -0.483 57.269 58.100 -0.581 0.000 1.031 159 Y CB 2.140 39.710 38.460 -1.482 0.000 1.246 159 Y HN 0.493 nan 8.280 nan 0.000 0.449 160 S N 3.093 118.361 115.700 -0.721 0.000 2.423 160 S HA 0.090 4.560 4.470 0.000 0.000 0.317 160 S C 0.979 175.154 174.600 -0.708 0.000 1.065 160 S CA 0.016 57.916 58.200 -0.500 0.000 1.111 160 S CB 0.744 63.755 63.200 -0.314 0.000 0.968 160 S HN 0.875 nan 8.310 nan 0.000 0.474 161 T N 1.077 115.496 114.554 -0.224 0.000 2.977 161 T HA -0.093 4.257 4.350 0.000 0.000 0.271 161 T C 1.223 175.879 174.700 -0.073 0.000 1.105 161 T CA 0.980 63.080 62.100 -0.001 0.000 1.116 161 T CB -1.076 67.883 68.868 0.152 0.000 0.878 161 T HN 0.803 nan 8.240 nan 0.000 0.509 162 T N 0.000 114.493 114.554 -0.101 0.000 3.816 162 T HA 0.000 4.350 4.350 0.000 0.000 0.228 162 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 162 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658